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. 2012 Feb 4;68(Pt 3):o586. doi: 10.1107/S1600536812002292
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.029 H-atom parameters constrained
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0498P)2 + 0.0546P] where P = (Fo2 + 2Fc2)/3
S = 1.14 (Δ/σ)max = 0.012
1229 reflections Δρmax = 0.27 e Å3
112 parameters Δρmin = −0.41 e Å3
1 restraint Absolute structure: Flack (1983), 537 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.20 (17)